3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

C20H22FN3O2S — CID 8972067

IUPAC3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCOc1ccc(F)cc1CN1CCN(Cc2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C20H22FN3O2S/c1-25-18-5-4-16(21)11-15(18)13-23-6-8-24(9-7-23)14-17-12-19(26-22-17)20-3-2-10-27-20/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyZHOARYLKMFKRIJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.87
Rot. Bonds6

About 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 8972067) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID8972067
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCOc1ccc(F)cc1CN1CCN(Cc2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C20H22FN3O2S/c1-25-18-5-4-16(21)11-15(18)13-23-6-8-24(9-7-23)14-17-12-19(26-22-17)20-3-2-10-27-20/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyZHOARYLKMFKRIJ-UHFFFAOYSA-N
XLogP3.87
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (CID 8972067) is 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is COc1ccc(F)cc1CN1CCN(Cc2cc(-c3cccs3)on2)CC1.
What is the InChIKey of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is ZHOARYLKMFKRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-25-18-5-4-16(21)11-15(18)13-23-6-8-24(9-7-23)14-17-12-19(26-22-17)20-3-2-10-27-20/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 387.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 8972067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).